N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide

C33H36F3N3O2 — CID 4621693

About N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide

N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 4621693) has the molecular formula C33H36F3N3O2 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 4621693
• Molecular Formula: C33H36F3N3O2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.28
• IUPAC Name: N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C33H36F3N3O2/c1-2-3-20-38(31(40)18-15-25-9-5-4-6-10-25)24-32(41)39(23-26-13-16-28(17-14-26)33(34,35)36)21-19-27-22-37-30-12-8-7-11-29(27)30/h4-14,16-17,22,37H,2-3,15,18-21,23-24H2,1H3
• InChIKey: XICDXBADYMKVOG-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide (CID 4621693) is N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)CCc1ccccc1.

What is the InChIKey of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is XICDXBADYMKVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O2/c1-2-3-20-38(31(40)18-15-25-9-5-4-6-10-25)24-32(41)39(23-26-13-16-28(17-14-26)33(34,35)36)21-19-27-22-37-30-12-8-7-11-29(27)30/h4-14,16-17,22,37H,2-3,15,18-21,23-24H2,1H3.

What are the key properties of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide?

N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 563.66 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 4621693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).